5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole

C18H17N3OS — CID 170267325

IUPAC5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole
SMILESCSOCc1ccc2[nH]c(/C=C/C=C/c3cnccn3)cc2c1
InChIInChI=1S/C18H17N3OS/c1-23-22-13-14-6-7-18-15(10-14)11-16(21-18)4-2-3-5-17-12-19-8-9-20-17/h2-12,21H,13H2,1H3/b4-2+,5-3+
InChIKeyHFPXJUFHDMISRD-ZUVMSYQZSA-N
MW323.42 g/mol
LogP4.48
Rot. Bonds6

About 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole

5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole (PubChem CID 170267325) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole.

Molecular Properties

Compound Name5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole
PubChem CID170267325
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole
SMILESCSOCc1ccc2[nH]c(/C=C/C=C/c3cnccn3)cc2c1
InChIInChI=1S/C18H17N3OS/c1-23-22-13-14-6-7-18-15(10-14)11-16(21-18)4-2-3-5-17-12-19-8-9-20-17/h2-12,21H,13H2,1H3/b4-2+,5-3+
InChIKeyHFPXJUFHDMISRD-ZUVMSYQZSA-N
XLogP4.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole?
The IUPAC name of 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole (CID 170267325) is 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole.
What is the SMILES notation for 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole?
The canonical SMILES for 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole is CSOCc1ccc2[nH]c(/C=C/C=C/c3cnccn3)cc2c1.
What is the InChIKey of 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole?
The InChIKey is HFPXJUFHDMISRD-ZUVMSYQZSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-23-22-13-14-6-7-18-15(10-14)11-16(21-18)4-2-3-5-17-12-19-8-9-20-17/h2-12,21H,13H2,1H3/b4-2+,5-3+.
What are the key properties of 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole?
5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole has a molecular weight of 323.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanyloxymethyl)-2-[(1E,3E)-4-pyrazin-2-ylbuta-1,3-dienyl]-1H-indole is sourced from PubChem (CID 170267325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).